Dongsheng Zhang wrote:
> Yang Ye,
>> I just can't understand why the program ran fine in one way, but crashed
> in another way. If the two coordinates file are the same, how come did
> the second run give me large value of LJ_14? If it is possible, I can
> give you my two tpr file, you can do the test.
please submit a bugzilla, with the appropriate files (two tpr files and
the table file).
>> I used a coarse grained model, dt = 0.002. I don't think it is too large
> for a monomer.
>> By the way, it seems David has not told us how to input multiple
> tablep.xvg files, right?
>you can have one table.xvg and one tablep.xvg
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.sespoel at gromacs.orghttp://folding.bmc.uu.se
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